3a,4,7,7a-tetrahydromethyl-4,7-methano-2-benzofuran-1,3-dione
fo-1021205fa3242c84
Identity
- Type
- Molecular complex
- CAS
- 25134-21-8
- EC
- 246-644-8
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
This substance carries 5 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
21- 1,2,3,6-Tetrahydro methyl-3,6-methanophthalic anhydride
- 3,6-Endomethylene-1,2,3,6-tetrahydro-3(or 4)-methylphthalic anhydride
- 4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydromethyl-, (3aR,4S,7R,7aS)-rel-
- 4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydromethyl-, (3aα,4α,7α,7aα)-
- 5-Norbornene-2,3-dicarboxylic anhydride, methyl-
- Aradur HY 906
- Araldite HY 906
- Ciba-Geigy 906
- endo-Methylenemethyltetrahydrophthalic anhydride
- Epicure NMA
- Kayahard MCD
- Lindride 25
- Methyl nadic anhydride
- Methyl-endo-bicyclo[2.2.1]-5-heptene-2,3-dicarboxylic anhydride
- Methylbicyclo[2.2.1]heptene-2,3-dicarboxylic anhydride
- Methylendic anhydride
- Methylnadic acid anhydride
- Methylnadic anhydride
- Nadic methyl anhydride
- NMA
- rel-(3aR,4S,7R,7aS)-3a,4,7,7a-Tetrahydromethyl-4,7-methanoisobenzofuran-1,3-dione
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | KNRCVAANTQNTPT-UHFFFAOYSA-N, PPOQJDGLCJMGSB-UHFFFAOYSA-N, SBKPSHZVULRXED-RABUQJOHSA-N, SBKPSHZVULRXED-SPGXZSLYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C10H10O3/c1-10-3-2-5(4-10)6-7(10)9(12)13-8(6)11/h2-3,5-7H,4H2,1H3, InChI=1S/C10H10O3/c1-4-5-2-3-6(4)8-7(5)9(11)13-10(8)12/h2-8H,1H3/t4?,5-,6+,7+,8-, InChI=1S/C10H10O3/c1-4-5-2-3-6(4)8-7(5)9(11)13-10(8)12/h2-8H,1H3/t4?,5-,6-,7-,8+/m0/s1, InChI=1S/C9H8O3.C2H6/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;1-2/h1-2,4-7H,3H2;1-2H3 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CC1[C@@H]2C=C[C@@H]1[C@H]3[C@@H]2C(=O)OC3=O, CC1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)OC3=O |
| IUPAC name chemrof:IUPAC_name | (1R,2S,6R,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione, (1R,2S,6R,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-quinone, (1S,2R,6S,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione, (1S,2R,6S,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-quinone, 1-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione, 1-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-quinone, ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione, ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-quinone |
| Molecular formula chemrof:molecular_formula | C10H10O3, C11H14O3 |
| SMILES string chemrof:smiles_string | CC.C1C2C=CC1C3C2C(=O)OC3=O, CC12CC(C=C1)C3C2C(=O)OC3=O, CC1C2C=CC1C1C(=O)OC(=O)C21 |
Known URLs
8Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=25134-21-8 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.042.389 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.864.179H | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/20849302 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/22833318 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/32802 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/73357561 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q126677953 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 4869f5a2-e96a-464e-a772-bbe331bc0abc | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 833ffe73-8944-416a-8d23-e34b4aebc6ec | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| d3830178-0896-426d-8c3c-39958dc90429 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| f6772189-c83a-41e1-aacd-692c80562b9d | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 9d05c856-4849-48d8-bb19-4dab9bf5c55e | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 02be72a5-234a-435d-9d67-6f0605f6c7ff | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 96037554-f199-484c-b15a-27321670d9ce | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 64dc6e75-b8e6-4427-88b1-29d6dbcee341 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 24857bd5-fc10-4796-9220-818ba5059286 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| c81ed233-9f8b-4f8e-ad6b-f02310755d1e | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 035dd875-25e1-49a0-95af-da7f2ba76eeb | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 434e65a3-cc51-4175-ac9f-bb2e1ba66b8b | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 1d493777-a660-4b92-839d-833ef9ac02c8 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
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